ACCESSION: MSBNK-BS-BS004018
RECORD_TITLE: Pinolenic acid; LC-ESI-QTOF; MS
DATE: 2017.12.01 (Created 2014.10.09)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: Pinolenic acid
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₈H₃₀O₂
CH$EXACT_MASS: 278.2246
CH$SMILES: C(C(C(C(C(/C(=C(\C(/C(=C(\C(C(/C(=C(\C(C(C(C(=O)O[H])([H])[H])([H])[H])([H])[H])/[H])/[H])([H])[H])([H])[H])/[H])/[H])([H])[H])/[H])/[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])([H])[H]
CH$IUPAC: InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,13-14H,2-5,8,11-12,15-17H2,1H3,(H,19,20)/b7-6-,10-9-,14-13-
CH$LINK: CAS 16833-54-8
CH$LINK: COMPTOX DTXSID00895852
CH$LINK: INCHIKEY HXQHFNIKBKZGRP-URPRIDOGSA-N
CH$LINK: PUBCHEM CID:5312495

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.018
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8497-1505.13
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Acquity BEH C18 1.7um x 2.1 x 150 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 20/80 at 35 min; 5/95 at 35 min, 5/95 at 38 min; 95/5 at 38.1 min, 95/5 at 45 min
AC$CHROMATOGRAPHY: FLOW_RATE FLOW_RATE 560 uL / min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05 % formic acid
AC$CHROMATOGRAPHY: RETENTION_TIME 1705.8 sec

MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-004i-0091010000-1d1cf3ff7aa9a01aff97
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  112.9857 30 30
  128.0103 22 22
  248.9645 42 42
  277.2182 999 999
  278.2213 184 184
  279.0087 25 25
  279.2236 22 22
  285.9671 59 59
  316.9481 26 26
  345.2055 116 116
  346.2085 28 28
  353.9554 49 49
  415.9262 22 22
  428.2184 21 21
  556.0034 90 90
  577.4260 66 66
  578.4274 30 30
  645.4141 25 25
  666.0222 39 39
  877.6328 22 22
//